Dataset

Linalool 60/400/900 MHz in CDCl3 NMR data.2d

NMR data for linalool contains: 1H NMR acquired at 60 MHz, as well as 1D: 1H,13C 2D: COSY, HSQC and HMBC acquired 400 MHz, as well as 1D: 1H 2D: COSY acquired 900 MHz (Bruker AVANCE NMR, 5mm TCI cryogenic probe) in CDCl3 (2019-10-07)

https://doi.org/10.7910/DVN/KUEDTG, Harvard Dataverse, V2

Chemical Info

InChI	InChI=1S/C10H18O/c1-5-10(4,11)8-6-7-9(2)3/h5,7,11H,1,6,8H2,2-4H3
SMILES	C=CC(C)(O)CCC=C(C)C
InChI Key	CDOSHBSSFJOMGT-UHFFFAOYSA-N
Molecular Formula	C10H18O
Exact Mass	154.250 g/mol

Data and Resources

Linalool 60/400/900 MHz in CDCl3 NMR data.2dHTML
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Metadata Information

Field	Value
DOI	10.57992/nmrxiv.p33.s210.d1107
License URL	https://creativecommons.org/publicdomain/zero/1.0/legalcode
Source	https://nmrxiv.org/D1107
Version
Author	Bisson J, McAlpine JB, Friesen JB, Chen SN, Graham J, Pauli GF.
Maintainer
Language	english
MetadataCreated	2024-04-22T17:00:24.483097
MetadataModified	2024-09-23T09:36:54.894430
MetadataPublished	2023-12-21 14:26:13

Field	Value
Measurement Technique	2d
Measurement Variables	NMR solvent : CHLOROFORM-D acquisition nucleus : ['1H', '13C'] NMR spectrum by dimensionality : 2 NMR probe : 3448 Temperature : 298.15 K magnetic field strength : 9.389766 Tesla number of scans : 8 scans nuclear magnetic resonance pulse sequence : hsqcad_auto.jxp Spectral Width : [18.74521883806515, 170.1050644511075] number of data points : 1024 points relaxation time measurement : 1.5 seconds

Data-Source Molecule ID	Data-Source
MCULE-2407576698	Mcule
SCHEMBL20316	SureChEMBL
J86.711J	Nikkaji
MolPort-001-783-101	MolPort
10008832	NMRShiftDB
J2.830D	Nikkaji
50459894	BindingDB
DTXSID7025502	EPA CompTox Dashboard
D81QY6I88E	FDA SRS
HY-N0368	MedChemExpress
228758	Brenda
15237804	PubChem: Thomson Pharma
PD048658	ProbesDrugs
11024-20-7	ACToR
126-90-9	ACToR
126-91-0	ACToR
78-70-6	ACToR
22564-99-4	ACToR
CB5347184	ChemicalBook
HMDB0036100	Human Metabolome Database
17580	Rhea
43269	Brenda
149157	Brenda
2852	Brenda
49180	Brenda
135998	Brenda
6549	PubChem
MTBLC17580	Metabolights
17580	ChEBI
C03985	KEGG Ligand
2469	Guide to Pharmacology
CHEMBL25306	ChEMBL
524828	eMolecules
The data in this table is sourced from UniChem at EBI.